Simple Formulas for Improved Point-Charge Electrostatics in Classical Force Fields and Hybrid Quantum Mechanical/Molecular Mechanical Embedding.
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Biomolecular electrostatics and solvation: a computational perspectivePolarizable intermolecular potentials for water and benzene interacting with halide and metal ions.Gaussian Multipole Model (GMM)Improved parameterization of interatomic potentials for rare gas dimers with density-based energy decomposition analysis.Modeling organochlorine compounds and the σ-hole effect using a polarizable multipole force fieldDirectional Dependence of Hydrogen Bonds: a Density-based Energy Decomposition Analysis and Its Implications on Force Field DevelopmentGeneral Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field.Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupolesClassical electrostatics for biomolecular simulations.Quantum Mechanics/Molecular Mechanics Modeling of Enzymatic Processes: Caveats and Breakthroughs.Derivation of fixed partial charges for amino acids accommodating a specific water model and implicit polarization.GEM*: A Molecular Electronic Density-Based Force Field for Molecular Dynamics SimulationsAn optimized charge penetration model for use with the AMOEBA force field.Geometry-dependent atomic multipole models for the water molecule.Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches.Do adsorbed drugs onto P-glycoprotein influence its efflux capability?Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory and methodologyModeling environment effects on spectroscopies through QM/classical models
P2860
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P2860
Simple Formulas for Improved Point-Charge Electrostatics in Classical Force Fields and Hybrid Quantum Mechanical/Molecular Mechanical Embedding.
description
2008 nî lūn-bûn
@nan
2008年の論文
@ja
2008年学术文章
@wuu
2008年学术文章
@zh
2008年学术文章
@zh-cn
2008年学术文章
@zh-hans
2008年学术文章
@zh-my
2008年学术文章
@zh-sg
2008年學術文章
@yue
2008年學術文章
@zh-hant
name
Simple Formulas for Improved P ...... olecular Mechanical Embedding.
@en
Simple Formulas for Improved P ...... olecular Mechanical Embedding.
@nl
type
label
Simple Formulas for Improved P ...... olecular Mechanical Embedding.
@en
Simple Formulas for Improved P ...... olecular Mechanical Embedding.
@nl
prefLabel
Simple Formulas for Improved P ...... olecular Mechanical Embedding.
@en
Simple Formulas for Improved P ...... olecular Mechanical Embedding.
@nl
P2093
P2860
P356
P1476
Simple Formulas for Improved P ...... Molecular Mechanical Embedding
@en
P2093
J-P Piquemal
S Na-Im Tholander
T A Darden
P2860
P304
P356
10.1002/QUA.21675
P577
2008-01-01T00:00:00Z